#2,3-dimethyl-Benzoquinone (Q-)       
# Agnes 7.9.08  
CONFLIST 23D        23DBK 23D-1 23DDM

NATOM    23DDM      0
NATOM    23DBK      0
NATOM    23D-1      18


IATOM    23D-1  C6  0
IATOM    23D-1  C5  1
IATOM    23D-1  H6  2
IATOM    23D-1  H5  3
IATOM    23D-1  C4  4
IATOM    23D-1  C1  5
IATOM    23D-1  C2  6
IATOM    23D-1  C3  7
IATOM    23D-1  CM3 8
IATOM    23D-1  O1  9
IATOM    23D-1  O4  10
IATOM    23D-1  CM2 11
IATOM    23D-1 2H1  12
IATOM    23D-1 2H2  13
IATOM    23D-1 2H3  14
IATOM    23D-1 3H1  15
IATOM    23D-1 3H2  16
IATOM    23D-1 3H3  17


ATOMNAME 23D-1    0  C6
ATOMNAME 23D-1    1  C5
ATOMNAME 23D-1    2  H6
ATOMNAME 23D-1    3  H5
ATOMNAME 23D-1    4  C4
ATOMNAME 23D-1    5  C1
ATOMNAME 23D-1    6  C2
ATOMNAME 23D-1    7  C3
ATOMNAME 23D-1    8  CM3
ATOMNAME 23D-1    9  O1
ATOMNAME 23D-1   10  O4
ATOMNAME 23D-1   11  CM2
ATOMNAME 23D-1   12 2H1
ATOMNAME 23D-1   13 2H2
ATOMNAME 23D-1   14 2H3
ATOMNAME 23D-1   15 3H1
ATOMNAME 23D-1   16 3H2
ATOMNAME 23D-1   17 3H3


#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   23D-1      0
PKA      23D-1      0.0
ELECTRON 23D-1      1
EM       23D-1      -74
RXN      23D-1      -14.28

#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|

CONNECT  23D-1  C6  sp2        0    C5   0    C1   0    H6
CONNECT  23D-1  C5  sp2        0    C6   0    C4   0    H5
CONNECT  23D-1  H6  s          0    C6
CONNECT  23D-1  H5  s          0    C5
CONNECT  23D-1  C4  sp2        0    C5   0    C3   0    O4
CONNECT  23D-1  C1  sp2        0    C6   0    C2   0    O1
CONNECT  23D-1  C2  sp2        0    C1   0    C3   0    CM2
CONNECT  23D-1  C3  sp2        0    C4   0    C2   0    CM3
CONNECT  23D-1  CM3 sp3        0    C3   0   3H1   0   3H2   0   3H3
CONNECT  23D-1  CM2 sp3        0    C2   0   2H1   0   2H2   0   2H3
CONNECT  23D-1  O1  s          0    C1
CONNECT  23D-1  O4  s          0    C4
CONNECT  23D-1 2H1  s          0    CM2
CONNECT  23D-1 2H2  s          0    CM2
CONNECT  23D-1 2H3  s          0    CM2
CONNECT  23D-1 3H1  s          0    CM3
CONNECT  23D-1 3H2  s          0    CM3
CONNECT  23D-1 3H3  s          0    CM3


#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   23D    C6  1.70
RADIUS   23D    C5  1.70
RADIUS   23D    H6  1.00
RADIUS   23D    H5  1.00
RADIUS   23D    C4  1.70
RADIUS   23D    C1  1.70
RADIUS   23D    C2  1.70
RADIUS   23D    C3  1.70
RADIUS   23D    O1  1.40
RADIUS   23D    O4  1.40
RADIUS   23D    CM3 1.70
RADIUS   23D    CM2 1.70
RADIUS   23D   2H1  1.00
RADIUS   23D   2H2  1.00
RADIUS   23D   2H3  1.00
RADIUS   23D   3H1  1.00
RADIUS   23D   3H2  1.00
RADIUS   23D   3H3  1.00



# opt ub3lyp/6-31++g(d,p)  nosymm pop=chelpg scf(maxcycle=200)   Agnes 7.9.08
CHARGE   23D-1  O1  -0.69  
CHARGE   23D-1  C1   0.50
CHARGE   23D-1  C4   0.50
CHARGE   23D-1  O4  -0.69
CHARGE   23D-1  C2  -0.14
CHARGE   23D-1  CM2  0.09
CHARGE   23D-1  C3  -0.14
CHARGE   23D-1  CM3  0.09
CHARGE   23D-1  C5  -0.27
CHARGE   23D-1  H5   0.09
CHARGE   23D-1  C6  -0.27
CHARGE   23D-1  H6   0.09
CHARGE   23D-1 2H1  -0.01 
CHARGE   23D-1 2H2  -0.03 
CHARGE   23D-1 2H3  -0.03 
CHARGE   23D-1 3H1  -0.01 
CHARGE   23D-1 3H2  -0.03 
CHARGE   23D-1 3H3  -0.04 

 
#TORSION  23D    HO2  O2   C2   C3   f      1.800         2    180.00

#ParaNam|Res  |Atom|Param/toggle
TRANS    23D          t

